Despite decades of research, the successful clinical translation of intravenously administered nanomedicines is underwhelming. One significant barrier to progress is the opsonization and rapid clearance from the bloodstream due to protein corona form...
Physical chemistry chemical physics : PCCP
Nov 5, 2025
Protein stability plays a critical role in structural elucidation, enzyme activity, and the storage of protein drugs, where ionic liquids (ILs) have emerged as promising protein stabilizers due to their exceptional biocompatibility and superior solub...
Journal of chemical information and modeling
Oct 31, 2025
The stable adsorption behavior of ionic liquid lubricants at metal interfaces is a key mechanism for achieving their excellent friction-reducing and antiwear properties. This study employs a research strategy that combines high-throughput molecular d...
Journal of controlled release : official journal of the Controlled Release Society
Oct 25, 2025
Ionic liquids (ILs) have emerged as a transformative platform in drug delivery, overcoming key limitations of conventional systems such as poor drug solubility, low bioavailability, and inadequate targeting. Through rational cation-anion engineering,...
Ionic liquids (ILs) with tunable structures have emerged as promising next-generation biocides. In this study, we presented an ML-based q-RASTR framework, along with i-qRASTTR approach, to predict the toxicity of ILs against different bacteria. Vario...
Journal of chemical information and modeling
Jul 29, 2025
We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration and implem...
Biochemical and biophysical research communications
Jun 28, 2025
SARS-CoV-2 infection is highly contagious, prompting the World Health Organization to classify it as a global public health emergency. The virus has numerous potential hosts, which complicates efforts for effective prevention, diagnosis, and treatmen...
Journal of chemical information and modeling
Jun 6, 2025
Ionic liquids (ILs) are a novel class of solvents that have attracted significant attention due to their unique and tunable properties. Among their physiochemical characteristics, surface tension plays a critical role in various industrial applicatio...
Journal of molecular graphics & modelling
Apr 26, 2025
Ionic liquids (ILs) have gained attention in recent times as potentially effective absorbents for CO emissions owing to the number of their notable attributes, including reduced volatility, enhanced thermal consistency etc. Due to the number of chall...
Journal of chemical information and modeling
Apr 10, 2025
This study focuses on predicting the heat capacity of pure liquid-phase ionic liquids (ILs) using machine learning models from various categories, including support vector machines, instance-based learning, ensemble learning, and neural networks, wit...
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